1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

C22H26FN3O2 — CID 111639408

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O2/c1-24-21(26-15-22(8-9-22)17-4-2-5-18(23)13-17)25-14-16-6-7-19-20(12-16)28-11-3-10-27-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H2,24,25,26)
InChIKeyOLQMLCHYZSITBE-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.38
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111639408) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111639408
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O2/c1-24-21(26-15-22(8-9-22)17-4-2-5-18(23)13-17)25-14-16-6-7-19-20(12-16)28-11-3-10-27-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H2,24,25,26)
InChIKeyOLQMLCHYZSITBE-UHFFFAOYSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470020
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111845813
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639048
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
4-[[[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681804
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900816
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111639408) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCCCO2)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is OLQMLCHYZSITBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-24-21(26-15-22(8-9-22)17-4-2-5-18(23)13-17)25-14-16-6-7-19-20(12-16)28-11-3-10-27-19/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 383.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111639408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).